N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline

C14H20BrNO2S — CID 80667657

IUPACN-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(N(CCBr)C2CC2)cc1
InChIInChI=1S/C14H20BrNO2S/c1-2-11-19(17,18)14-7-5-13(6-8-14)16(10-9-15)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3
InChIKeyQSSOIWBLTZCBLB-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.23
Rot. Bonds7

About N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline

N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline (PubChem CID 80667657) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline
PubChem CID80667657
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(N(CCBr)C2CC2)cc1
InChIInChI=1S/C14H20BrNO2S/c1-2-11-19(17,18)14-7-5-13(6-8-14)16(10-9-15)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3
InChIKeyQSSOIWBLTZCBLB-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline (CID 80667657) is N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline is CCCS(=O)(=O)c1ccc(N(CCBr)C2CC2)cc1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline?
The InChIKey is QSSOIWBLTZCBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-2-11-19(17,18)14-7-5-13(6-8-14)16(10-9-15)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline?
N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline has a molecular weight of 346.29 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline is sourced from PubChem (CID 80667657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).